N-(1-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase编号: 529735
• 分子式: C20H26ClFN4O
• 平均质量: 392.8980432
• 单一同位素质量: 392.17791737
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)F)Cl)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C20H26ClFN4O/c1-14(2)11-20(27)24-19-5-8-23-26(19)17-6-9-25(10-7-17)13-15-3-4-16(22)12-18(15)21/h3-5,8,12,14,17H,6-7,9-11,13H2,1-2H3,(H,24,27)
• InChIKey: OMKVLXMLTOGDHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC传统名: N-(2-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• 别名: N-{1-[1-(2-chloro-4-fluorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.519818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8715403
• LogD (pH = 7.4): 3.4097426
• Log P: 3.6582568
• 摩尔折射率: 117.9391 cm^3
• 极化性: 40.457943 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5